[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155827001

IUPAC[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-18-11-12(10-17-18)16(21)20-7-3-14-15(20)2-6-19(14)13-4-8-22-9-5-13;3-2(4,5)1(6)7/h10-11,13-15H,2-9H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFYTJIOLIXKNDBL-LIOBNPLQSA-N
MW418.42 g/mol
LogP1.52
Rot. Bonds2

About [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827001) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155827001
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-18-11-12(10-17-18)16(21)20-7-3-14-15(20)2-6-19(14)13-4-8-22-9-5-13;3-2(4,5)1(6)7/h10-11,13-15H,2-9H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFYTJIOLIXKNDBL-LIOBNPLQSA-N
XLogP1.52
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155827001) is [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FYTJIOLIXKNDBL-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-18-11-12(10-17-18)16(21)20-7-3-14-15(20)2-6-19(14)13-4-8-22-9-5-13;3-2(4,5)1(6)7/h10-11,13-15H,2-9H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).